[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone

C22H12O2S3 — CID 58875873

IUPAC[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
SMILESO=C(c1ccc(C(=O)c2cc3ccccc3s2)s1)c1cc2ccccc2s1
InChIInChI=1S/C22H12O2S3/c23-21(19-11-13-5-1-3-7-15(13)25-19)17-9-10-18(27-17)22(24)20-12-14-6-2-4-8-16(14)26-20/h1-12H
InChIKeyZZOQHBKVUFPTBG-UHFFFAOYSA-N
MW404.54 g/mol
LogP6.64
Rot. Bonds4

About [5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone

[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone (PubChem CID 58875873) has the molecular formula C22H12O2S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is [5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
PubChem CID58875873
Molecular FormulaC22H12O2S3
Molecular Weight404.54 g/mol
Exact Mass404.00
IUPAC Name[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
SMILESO=C(c1ccc(C(=O)c2cc3ccccc3s2)s1)c1cc2ccccc2s1
InChIInChI=1S/C22H12O2S3/c23-21(19-11-13-5-1-3-7-15(13)25-19)17-9-10-18(27-17)22(24)20-12-14-6-2-4-8-16(14)26-20/h1-12H
InChIKeyZZOQHBKVUFPTBG-UHFFFAOYSA-N
XLogP6.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis(1-benzothiophen-2-yl)methanone
CID 5330534
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
1-benzothiophen-2-yl-(5-chloro-4-methylthiophen-2-yl)methanone
CID 102763000
1-benzothiophen-2-yl-(3-hydroxyphenyl)methanone
CID 118714408
1-benzothiophen-2-yl(1H-indol-2-yl)methanone
CID 134955887
1-benzothiophen-2-yl(furan-3-yl)methanone
CID 71739499
1,5-bis(1-benzothiophen-2-yl)pentane-1,5-dione
CID 11850792
1-(1-benzothiophen-2-yl)-2,2-dichloroethanone
CID 141104208
1-benzothiophen-2-yl-(5-methylthiophen-3-yl)methanone
CID 114976116
1-benzothiophen-2-yl(pyrazin-2-yl)methanone
CID 114973147
1-benzothiophene-2-carbothioamide
CID 15166169
4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 61406648

Frequently Asked Questions

What is the IUPAC name of [5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone?
The IUPAC name of [5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone (CID 58875873) is [5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone?
The canonical SMILES for [5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone is O=C(c1ccc(C(=O)c2cc3ccccc3s2)s1)c1cc2ccccc2s1.
What is the InChIKey of [5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone?
The InChIKey is ZZOQHBKVUFPTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O2S3/c23-21(19-11-13-5-1-3-7-15(13)25-19)17-9-10-18(27-17)22(24)20-12-14-6-2-4-8-16(14)26-20/h1-12H.
What are the key properties of [5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone?
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone has a molecular weight of 404.54 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 58875873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).